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ID: ALA213352
Max Phase: Preclinical
Molecular Formula: C30H27FN6O3
Molecular Weight: 538.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4F)c(=O)c32)cc1
Standard InChI: InChI=1S/C30H27FN6O3/c1-40-22-11-9-21(10-12-22)37-28-26(27(34-37)29(32)38)33-18-36(30(28)39)25-13-8-19(16-24(25)31)23-7-3-2-6-20(23)17-35-14-4-5-15-35/h2-3,6-13,16,18H,4-5,14-15,17H2,1H3,(H2,32,38)
Standard InChI Key: YNAITOPHNFDVOT-UHFFFAOYSA-N
Associated Targets(Human)
Coagulation factor VII/tissue factor 740 Activities
Thrombin and coagulation factor X 145 Activities
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Beta-chymotrypsin 261 Activities
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Urokinase-type plasminogen activator 2016 Activities
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Tissue-type plasminogen activator 1057 Activities
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Coagulation factor VII 948 Activities
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Coagulation factor IX 922 Activities
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Vitamin K-dependent protein C 491 Activities
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Trypsin 2137 Activities
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Thrombin 11687 Activities
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Plasminogen 2339 Activities
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Coagulation factor IX and X 91 Activities
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Coagulation factor VII and X 116 Activities
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Coagulation factor X and plasma kallikrein 30 Activities
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Coagulation factor X 9693 Activities
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Associated Targets(non-human)
Oryctolagus cuniculus 11301 Activities
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Coagulation factor X 318 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 538.58 | Molecular Weight (Monoisotopic): 538.2129 | AlogP: 4.08 | #Rotatable Bonds: 7 |
| Polar Surface Area: 108.27 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.62 | CX Basic pKa: 9.45 | CX LogP: 3.80 | CX LogD: 1.78 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.33 | Np Likeness Score: -1.32 |
References
| 1. Fevig JM, Cacciola J, Buriak J, Rossi KA, Knabb RM, Luettgen JM, Wong PC, Bai SA, Wexler RR, Lam PY.. (2006) Preparation of 1-(4-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-ones as potent, selective and bioavailable inhibitors of coagulation factor Xa., 16 (14): [PMID:16682200] [10.1016/j.bmcl.2006.04.044] |
Source
Source(1):